Chemical Components in the PDB

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PDBeChem : Molecule Descriptors

 Molecule : ALE    

Encodings of molecule in descriptor strings

RecordNameProgramVersionName
1 InChI InChI 1.03 InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1
2 InChIKey InChI 1.03 UCTWMZQNUQWSLP-VIFPVBQESA-N
3 SMILES ACDLabs 12.01 Oc1ccc(cc1O)C(O)CNC
4 SMILES CACTVS 3.370 CNC[CH](O)c1ccc(O)c(O)c1
5 SMILES OpenEye OEToolkits 1.7.6 CNCC(c1ccc(c(c1)O)O)O
6 Canonical SMILES CACTVS 3.370 CNC[C@H](O)c1ccc(O)c(O)c1
7 Canonical SMILES OpenEye OEToolkits 1.7.6 CNC[C@@H](c1ccc(c(c1)O)O)O